sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.940 Å
X-ray
2013-03-25
| Name: | Estrogen sulfotransferase |
|---|---|
| ID: | ST1E1_HUMAN |
| AC: | P49888 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 2.8.2.4 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 100 % |
| B-Factor: | 22.023 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.306 | 671.625 |
| % Hydrophobic | % Polar |
|---|---|
| 67.84 | 32.16 |
| According to VolSite | |
| HET Code: | EST |
|---|---|
| Formula: | C18H24O2 |
| Molecular weight: | 272.382 g/mol |
| DrugBank ID: | DB00783 |
| Buried Surface Area: | 55.47 % |
| Polar Surface area: | 40.46 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 0 |
| X | Y | Z |
|---|---|---|
| 30.5226 | 1.1596 | 4.0442 |
Image generated by PoseView
Represent the protein/ligand binding mode, centered on the ligand
Dashed lines represents hydrogen bonds and metal interactions
Green residue labels for amino acids with hydrophobic contacts (green lines) to the ligand
| Ligand | Protein | Interaction | |||
|---|---|---|---|---|---|
| Atom | Atom | Residue | Distance (Å) | Angle (°) | Type |
| C6 | CE2 | TYR- 20 | 3.32 | 0 | Hydrophobic |
| C7 | CZ | TYR- 20 | 3.44 | 0 | Hydrophobic |
| C15 | CD1 | TYR- 20 | 4.05 | 0 | Hydrophobic |
| C8 | CZ | PHE- 23 | 4.27 | 0 | Hydrophobic |
| C18 | CE1 | PHE- 23 | 3.94 | 0 | Hydrophobic |
| C6 | CE2 | PHE- 80 | 4.37 | 0 | Hydrophobic |
| C4 | CE2 | PHE- 80 | 3.41 | 0 | Hydrophobic |
| C18 | SG | CYS- 83 | 3.98 | 0 | Hydrophobic |
| O3 | NZ | LYS- 105 | 2.95 | 156.24 | H-Bond (Protein Donor) |
| O3 | NE2 | HIS- 107 | 2.52 | 144.55 | H-Bond (Ligand Donor) |
| C9 | CZ | PHE- 141 | 4.35 | 0 | Hydrophobic |
| C6 | CE2 | PHE- 141 | 4 | 0 | Hydrophobic |
| C9 | CG1 | VAL- 145 | 4.14 | 0 | Hydrophobic |
| C14 | CG1 | VAL- 145 | 4.12 | 0 | Hydrophobic |
| C12 | CG2 | ILE- 246 | 3.99 | 0 | Hydrophobic |
| C1 | CE | MET- 247 | 3.82 | 0 | Hydrophobic |
